OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Sinomenine


Physiochemical Properties
Molecular Weight 329.396 nRot 2
Heavy Atom Molecular Weight 306.212 nRig 21
Exact Molecular Weight 329.163 nRing 4
Solubility: LogS -2.769 nHRing 1
Solubility: LogP 1.199 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 51.3742
nHD 1 BPOL 29.1238
Medicinal Chemistry Properties
QED 0.899
Synth 4.535
Natural Product Likeliness 2.123
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.063
Pgp-sub 0.02
HIA 0.008
CACO-2 -4.695
Distribution
MDCK 0.000026
BBB 0.998
PPB 0.629543
VDSS 1.797
Metabolism
FU 0.326026
CYP1A2-inh 0.041
CYP1A2-sub 0.716
CYP2c19-inh 0.075
CYP2c19-sub 0.941
CYP2c9-inh 0.029
CYP2c9-sub 0.394
CYP2d6-inh 0.677
CYP2d6-sub 0.888
CYP3a4-inh 0.264
CYP3a4-sub 0.886
Excretion
CL 9.432
T12 0.819
Toxicity
hERG 0.056
Ames 0.012
ROA 0.876
SkinSen 0.915
Carcinogencity 0.632
EI 0.015
Respiratory 0.925
NR-Aromatase 0.017
Antiviral Prediction
Antiviral No
Prediction 0.526663
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A database of all the medicinal plants having PAN India presence.
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